(81a) Computational Tools for Designing Innovative Chemical Products

Designing new, innovative chemical products has always been a challenging task. Traditionally, the design process would require decades of product specific knowledge and a considerable amount of trial and error experimentation. Today we are developing a more systematic, scientific approach to chemical product design. New software tools can generate tens of thousands of candidate molecular structures and mixture formulations. Computational structure property relationships can be used to quickly predict the properties of each candidate and screen them against constraints on performance, safety and environmental impact. Promising candidates can then be screened using additional tools to ensure they can be produced in an efficient and sustainable manner.

We will discuss this new approach to chemical product design, demonstrate the use of computational tools for screening candidates and detail several examples. Specifically, we will:

1) Present an overview of the concepts behind computational chemical product design algorithms detailing how the computer can generate and enumerate “correct” molecular structures.

2) Explain how group contribution estimation techniques are used to screen candidate chemicals.

3) Show how mixture estimation techniques can calculate the physical properties of candidate formulations.

4) Demonstration how basic chemical engineering knowledge is used to transform the often abstract goals of chemical product design into sets of well defined chemical and physical property constraints.

We will present several product design examples including the design of new refrigerants, solvent entrainers for extractive distillation, blends of lubricating oils, solvents for ink-jet printer ink and propellants for shaving cream.